2-[(3S)-3-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]prop-1-ynyl]benzoic acid

C23H25N3O11 — CID 171344772

IUPAC2-[(3S)-3-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]prop-1-ynyl]benzoic acid
SMILESNC[C@H]1O[C@@H](O[C@@H](C#Cc2ccccc2C(=O)O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H25N3O11/c24-9-13-15(28)18(31)22(36-13)35-12(6-5-10-3-1-2-4-11(10)21(32)33)19-16(29)17(30)20(37-19)26-8-7-14(27)25-23(26)34/h1-4,7-8,12-13,15-20,22,28-31H,9,24H2,(H,32,33)(H,25,27,34)/t12-,13+,15+,16-,17+,18+,19+,20+,22+/m0/s1
InChIKeyWUZDEJMCNWUFHF-YGJJZIGLSA-N
MW519.46 g/mol
LogP-3.30
Rot. Bonds6

About 2-[(3S)-3-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]prop-1-ynyl]benzoic acid

2-[(3S)-3-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]prop-1-ynyl]benzoic acid (PubChem CID 171344772) has the molecular formula C23H25N3O11 and a molecular weight of 519.46 g/mol. Its IUPAC name is 2-[(3S)-3-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]prop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name2-[(3S)-3-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]prop-1-ynyl]benzoic acid
PubChem CID171344772
Molecular FormulaC23H25N3O11
Molecular Weight519.46 g/mol
Exact Mass519.15
IUPAC Name2-[(3S)-3-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]prop-1-ynyl]benzoic acid
SMILESNC[C@H]1O[C@@H](O[C@@H](C#Cc2ccccc2C(=O)O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H25N3O11/c24-9-13-15(28)18(31)22(36-13)35-12(6-5-10-3-1-2-4-11(10)21(32)33)19-16(29)17(30)20(37-19)26-8-7-14(27)25-23(26)34/h1-4,7-8,12-13,15-20,22,28-31H,9,24H2,(H,32,33)(H,25,27,34)/t12-,13+,15+,16-,17+,18+,19+,20+,22+/m0/s1
InChIKeyWUZDEJMCNWUFHF-YGJJZIGLSA-N
XLogP-3.30
TPSA226.79 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500519.46
LogP ≤ 5-3.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(3S)-3-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]prop-1-ynyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]prop-1-ynyl]benzoic acid?
The IUPAC name of 2-[(3S)-3-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]prop-1-ynyl]benzoic acid (CID 171344772) is 2-[(3S)-3-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]prop-1-ynyl]benzoic acid.
What is the SMILES notation for 2-[(3S)-3-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]prop-1-ynyl]benzoic acid?
The canonical SMILES for 2-[(3S)-3-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]prop-1-ynyl]benzoic acid is NC[C@H]1O[C@@H](O[C@@H](C#Cc2ccccc2C(=O)O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(3S)-3-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]prop-1-ynyl]benzoic acid?
The InChIKey is WUZDEJMCNWUFHF-YGJJZIGLSA-N. The full InChI is InChI=1S/C23H25N3O11/c24-9-13-15(28)18(31)22(36-13)35-12(6-5-10-3-1-2-4-11(10)21(32)33)19-16(29)17(30)20(37-19)26-8-7-14(27)25-23(26)34/h1-4,7-8,12-13,15-20,22,28-31H,9,24H2,(H,32,33)(H,25,27,34)/t12-,13+,15+,16-,17+,18+,19+,20+,22+/m0/s1.
What are the key properties of 2-[(3S)-3-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]prop-1-ynyl]benzoic acid?
2-[(3S)-3-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]prop-1-ynyl]benzoic acid has a molecular weight of 519.46 g/mol, XLogP of -3.30, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]prop-1-ynyl]benzoic acid is sourced from PubChem (CID 171344772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).